Ab initio study on the electronic and mechanical properties of ReB and ReC

Abstract The structural, electronic, and mechanical properties of ReB and ReC have been studied by use of the density functional theory. For each compound, six structures are considered, i.e., hexagonal WC, NiAs, wurtzite, cubic NaCl, CsCl, and zinc-blende type structures. The results indicate that for ReB and ReC, WC type structure is energetically the most stable among the considered structures, followed by NiAs type structure. ReB–WC (i.e., ReB in WC type structure) and ReB–NiAs are both thermodynamically and mechanically stable. ReC–WC and ReC–NiAs are mechanically stable and becomes thermodynamically stable above 35 and 55 GPa, respectively. The estimated hardness from shear modulus is 34 GPa for ReB–WC, 28 GPa for ReB–NiAs, 35 GPa for ReC–WC and 37 GPa for ReC–NiAs, indicating that they are potential candidates to be ultra-incompressible and hard materials.